(2R)-2-[[(2S)-1-[(2S,4S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid

C29H49N5O7 — CID 143363457

About (2R)-2-[[(2S)-1-[(2S,4S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid

(2R)-2-[[(2S)-1-[(2S,4S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid (PubChem CID 143363457) has the molecular formula C29H49N5O7 and a molecular weight of 579.74 g/mol. Its IUPAC name is (2R)-2-[[(2S)-1-[(2S,4S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-1-[(2S,4S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid
• PubChem CID: 143363457
• Molecular Formula: C29H49N5O7
• Molecular Weight: 579.74 g/mol
• Exact Mass: 579.36
• IUPAC Name: (2R)-2-[[(2S)-1-[(2S,4S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid
• SMILES: CC(C)[C@@H]1C[C@@H](C(=O)NC(CC2CCC2)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)N[C@@H](C(=O)O)C(C)(C)C)C(C)(C)C)C1
• InChI: InChI=1S/C29H49N5O7/c1-15(2)17-13-19(24(37)31-18(20(35)23(30)36)12-16-10-9-11-16)34(14-17)25(38)21(28(3,4)5)32-27(41)33-22(26(39)40)29(6,7)8/h15-19,21-22H,9-14H2,1-8H3,(H2,30,36)(H,31,37)(H,39,40)(H2,32,33,41)/t17-,18?,19+,21-,22+/m1/s1
• InChIKey: UGQLAJKBIZITKI-PRPRZYHKSA-N
• XLogP: 1.80
• TPSA: 188.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.74
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-1-[(2S,4S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid?

The IUPAC name of (2R)-2-[[(2S)-1-[(2S,4S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid (CID 143363457) is (2R)-2-[[(2S)-1-[(2S,4S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-1-[(2S,4S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-1-[(2S,4S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid is CC(C)[C@@H]1C[C@@H](C(=O)NC(CC2CCC2)C(=O)C(N)=O)N(C(=O)[C@@H](NC(=O)N[C@@H](C(=O)O)C(C)(C)C)C(C)(C)C)C1.

What is the InChIKey of (2R)-2-[[(2S)-1-[(2S,4S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid?

The InChIKey is UGQLAJKBIZITKI-PRPRZYHKSA-N. The full InChI is InChI=1S/C29H49N5O7/c1-15(2)17-13-19(24(37)31-18(20(35)23(30)36)12-16-10-9-11-16)34(14-17)25(38)21(28(3,4)5)32-27(41)33-22(26(39)40)29(6,7)8/h15-19,21-22H,9-14H2,1-8H3,(H2,30,36)(H,31,37)(H,39,40)(H2,32,33,41)/t17-,18?,19+,21-,22+/m1/s1.

What are the key properties of (2R)-2-[[(2S)-1-[(2S,4S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid?

(2R)-2-[[(2S)-1-[(2S,4S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid has a molecular weight of 579.74 g/mol, XLogP of 1.80, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-1-[(2S,4S)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-4-propan-2-ylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 143363457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).